(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)

C119H138Cl11N35S5 — CID 158429848

About (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)

(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine) (PubChem CID 158429848) has the molecular formula C119H138Cl11N35S5 and a molecular weight of 2608.98 g/mol. Its IUPAC name is (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine).

Molecular Properties

• Compound Name: (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)
• PubChem CID: 158429848
• Molecular Formula: C119H138Cl11N35S5
• Molecular Weight: 2608.98 g/mol
• Exact Mass: 2601.71
• IUPAC Name: (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)
• SMILES: CNC1(C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.CNC1(C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.CNC1CCCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nccn23)C1.CNCC1(C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nnc(C)n23)CC1.CN[C@@H]1CCCC12CCN(c1nc(C)c(-c3cccc(Cl)c3Cl)c3nccn13)CC2.CN[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(N)c3Cl)c3nncn13)CC2
• InChI: InChI=1S/C23H27Cl2N5.C21H26ClN7S.C20H24Cl2N6S.C19H21Cl2N5S.2C18H20Cl2N6S/c1-15-19(16-5-3-6-17(24)20(16)25)21-27-11-14-30(21)22(28-15)29-12-9-23(10-13-29)8-4-7-18(23)26-2;1-24-17-6-3-7-21(17)8-10-28(11-9-21)20-25-12-16(19-27-26-13-29(19)20)30-15-5-2-4-14(23)18(15)22;1-13-25-26-18-16(29-15-6-4-5-14(21)17(15)22)11-24-19(28(13)18)27-9-7-20(2,8-10-27)12-23-3;1-22-13-5-2-3-9-25(12-13)19-24-11-16(18-23-8-10-26(18)19)27-15-7-4-6-14(20)17(15)21;2*1-18(21-2)6-8-25(9-7-18)17-22-10-14(16-24-23-11-26(16)17)27-13-5-3-4-12(19)15(13)20/h3,5-6,11,14,18,26H,4,7-10,12-13H2,1-2H3;2,4-5,12-13,17,24H,3,6-11,23H2,1H3;4-6,11,23H,7-10,12H2,1-3H3;4,6-8,10-11,13,22H,2-3,5,9,12H2,1H3;2*3-5,10-11,21H,6-9H2,1-2H3/t18-;17-;;;;/m11..../s1
• InChIKey: HBNDQNBTSSNEKE-KYLHLXKOSA-N
• XLogP: 27.04
• TPSA: 350.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2608.98
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)?

The IUPAC name of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine) (CID 158429848) is (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine).

What is the SMILES notation for (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)?

The canonical SMILES for (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine) is CNC1(C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.CNC1(C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.CNC1CCCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nccn23)C1.CNCC1(C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nnc(C)n23)CC1.CN[C@@H]1CCCC12CCN(c1nc(C)c(-c3cccc(Cl)c3Cl)c3nccn13)CC2.CN[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(N)c3Cl)c3nncn13)CC2.

What is the InChIKey of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)?

The InChIKey is HBNDQNBTSSNEKE-KYLHLXKOSA-N. The full InChI is InChI=1S/C23H27Cl2N5.C21H26ClN7S.C20H24Cl2N6S.C19H21Cl2N5S.2C18H20Cl2N6S/c1-15-19(16-5-3-6-17(24)20(16)25)21-27-11-14-30(21)22(28-15)29-12-9-23(10-13-29)8-4-7-18(23)26-2;1-24-17-6-3-7-21(17)8-10-28(11-9-21)20-25-12-16(19-27-26-13-29(19)20)30-15-5-2-4-14(23)18(15)22;1-13-25-26-18-16(29-15-6-4-5-14(21)17(15)22)11-24-19(28(13)18)27-9-7-20(2,8-10-27)12-23-3;1-22-13-5-2-3-9-25(12-13)19-24-11-16(18-23-8-10-26(18)19)27-15-7-4-6-14(20)17(15)21;2*1-18(21-2)6-8-25(9-7-18)17-22-10-14(16-24-23-11-26(16)17)27-13-5-3-4-12(19)15(13)20/h3,5-6,11,14,18,26H,4,7-10,12-13H2,1-2H3;2,4-5,12-13,17,24H,3,6-11,23H2,1H3;4-6,11,23H,7-10,12H2,1-3H3;4,6-8,10-11,13,22H,2-3,5,9,12H2,1H3;2*3-5,10-11,21H,6-9H2,1-2H3/t18-;17-;;;;/m11..../s1.

What are the key properties of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine)?

(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine) has a molecular weight of 2608.98 g/mol, XLogP of 27.04, 24 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-N-methyl-8-azaspiro[4.5]decan-4-amine;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-N-methylazepan-3-amine;1-[1-[8-(2,3-dichlorophenyl)sulfanyl-3-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine;bis(1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-N,4-dimethylpiperidin-4-amine) is sourced from PubChem (CID 158429848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).